methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate

C12H15NO7S — CID 70479009

IUPACmethyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCOC(=O)C=CS[C@@H]1CC(=O)N1C(O)C(=O)OCC(C)=O
InChIInChI=1S/C12H15NO7S/c1-7(14)6-20-12(18)11(17)13-8(15)5-9(13)21-4-3-10(16)19-2/h3-4,9,11,17H,5-6H2,1-2H3/t9-,11?/m1/s1
InChIKeyWEHPGXDRNFAQLI-BFHBGLAWSA-N
MW317.32 g/mol
LogP-0.58
Rot. Bonds7

About methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate

methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (PubChem CID 70479009) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
PubChem CID70479009
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Namemethyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCOC(=O)C=CS[C@@H]1CC(=O)N1C(O)C(=O)OCC(C)=O
InChIInChI=1S/C12H15NO7S/c1-7(14)6-20-12(18)11(17)13-8(15)5-9(13)21-4-3-10(16)19-2/h3-4,9,11,17H,5-6H2,1-2H3/t9-,11?/m1/s1
InChIKeyWEHPGXDRNFAQLI-BFHBGLAWSA-N
XLogP-0.58
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The IUPAC name of methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (CID 70479009) is methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is COC(=O)C=CS[C@@H]1CC(=O)N1C(O)C(=O)OCC(C)=O.
What is the InChIKey of methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The InChIKey is WEHPGXDRNFAQLI-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-7(14)6-20-12(18)11(17)13-8(15)5-9(13)21-4-3-10(16)19-2/h3-4,9,11,17H,5-6H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate has a molecular weight of 317.32 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-1-[1-hydroxy-2-oxo-2-(2-oxopropoxy)ethyl]-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 70479009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).